Results 21 to 30 of about 75,155 (342)

Using the Extended-Rydberg Function to Study Some of Spectral Properties of Some Molecules [PDF]

مجلة جامعة الانبار للعلوم الصرفة, 2017
In this work, (Extended-Rydberg function) has been used to determine the values of the energy and the form of the energy curve and some Spectral characteristics of some Germanium-Tetrahalides (GeBr4 and GeI4) by depending on dissociation energy, bond ...
Adil N. Ayyash
doaj   +1 more source

Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO) [PDF]

, 2016
Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO
McKemmish, Laura K., Tennyson, Jonathan, Yurchenko, Sergei N.   +2 more
core   +3 more sources

Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)

AIP Advances, 2017
The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1Λ(±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration ...
Khalil Badreddine, Mahmoud Korek
doaj   +1 more source

Accurate ab initio ro-vibronic spectroscopy of the X²∏ CCN radical using explicitly correlated methods [PDF]

, 2011
Explicitly correlated CCSD(T)-F12b calculations have been carried out with systematic sequences of correlation consistent basis sets to determine accurate near-equilibrium potential energy surfaces for the X²∏ and a<sup>
Alexander Mitrushchenkov, Bernath P. F., Huzinaga S., J. Grant Hill, Kazim E. Yousaf, Kirk A. Peterson, Lee T. J., Smith M. A. H.   +7 more
core   +3 more sources

Bistable molecular conductors with a field-switchable dipole group

, 2002
A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them.
A. M. Bratkovsky, C.P. Collier, C.P. Collier, C.P. Collier, D.I. Gittins, H. Sellers, J. Park, J. Reichert, L.A. Bumm, M.A. Reed, P. E. Kornilovitch, P. E. Kornilovitch, P.E. Kornilovitch, R. Stanley Williams, S. Sanvito, W. Liang, X.D. Cui   +16 more
core   +1 more source

Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands

Bulletin of the Chemical Society of Ethiopia, 2014
In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj   +1 more source

Observation of pendular butterfly Rydberg molecules

, 2016
Obtaining full control over the internal and external quantum states of molecules is the central goal of ultracold chemistry and allows for the study of coherent molecular dynamics, collisions and tests of fundamental laws of physics.
Eichert, Tanita, Greene, Chris H., Lippe, Carsten, Niederprüm, Thomas, Ott, Herwig, Pérez-Ríos, Jesús, Thomas, Oliver   +6 more
core   +2 more sources

Electrostatic interactions in host-guest complexes 2 [PDF]

, 1991
In this article the quantum chemically calculated charge density distribution of 18-crown-6 and the K+ 18-crown-6 complex are compared with the charge density distribution of smaller molecules and corresponding complexes which can be considered as ...
Bader, Baerends, Baerends, Brobjer, Bruning, Clementi, Cox, Ellis, Hirshfeld, Hohenberg, Hori, Kohn, Krijin, Krijn, Krijn, Momany, Pullman, Singh, Smith, Ziegler   +19 more
core   +3 more sources

FT-IR, FT-Raman, UV–Visible, NMR, DFT and molecular docking investigation of 1-(phenyl (piperidin-1-yl) methyl) naphthalene-2-ol

Results in Chemistry, 2021
1-(Phenyl(piperidin-1-yl)methyl)naphthalene-2-ol was synthesized and characterized utilizing spectroscopic techniques (FT-IR, FT-Raman, UV–Visible, NMR, Mass and CHNS analysis).
P. Rajamani, V. Vijayakumar, N. Sundaraganesan, Mani Jeeva, Maria Susai Boobalan   +4 more
doaj   +1 more source

Docking positrophilic electrons into molecular attractive potential of fluorinated methanes

, 2013
The present study shows that the positrophilic electrons of a molecule dock into the positron attractive potential region in the annihilation process under the plane-wave approximation.
Ma, Xiaoguang, Wang, Feng
core   +2 more sources